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Speedy SMILES Clean Charges

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.27.0.v202008190633 by Vernalis (R&D), UK

This node cleans the deprecated charge style using multiple repeated '+' or '-' characters, e.g. [Fe+++] becomes [Fe+3], [O--] becomes [O-2]. Single charges, e.g .[Fe+], [O-] are left unchanged.

Also, unrequired '1' counts are removed from e.g. [Na+1] and [Cl-1], becoming [Na+] and [Cl-] repsectively

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com


Select SMILES column
The SMILES column, containing molecules
Remove input columns
If checked, then the input column is removed

Input Ports


Output Ports

SMILES with charges cleaned

Best Friends (Outgoing)


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